7-(cyclopropylmethoxy)-5-fluoro-2-[2-(1-heptan-4-ylpiperidin-4-yl)ethyl]-3H-quinazolin-4-one

C26H38FN3O2 — CID 174314073

IUPAC7-(cyclopropylmethoxy)-5-fluoro-2-[2-(1-heptan-4-ylpiperidin-4-yl)ethyl]-3H-quinazolin-4-one
SMILESCCCC(CCC)N1CCC(CCc2nc3cc(OCC4CC4)cc(F)c3c(=O)[nH]2)CC1
InChIInChI=1S/C26H38FN3O2/c1-3-5-20(6-4-2)30-13-11-18(12-14-30)9-10-24-28-23-16-21(32-17-19-7-8-19)15-22(27)25(23)26(31)29-24/h15-16,18-20H,3-14,17H2,1-2H3,(H,28,29,31)
InChIKeyOLYJNHZHIBOVJE-UHFFFAOYSA-N
MW443.61 g/mol
LogP5.46
Rot. Bonds11

About 7-(cyclopropylmethoxy)-5-fluoro-2-[2-(1-heptan-4-ylpiperidin-4-yl)ethyl]-3H-quinazolin-4-one

7-(cyclopropylmethoxy)-5-fluoro-2-[2-(1-heptan-4-ylpiperidin-4-yl)ethyl]-3H-quinazolin-4-one (PubChem CID 174314073) has the molecular formula C26H38FN3O2 and a molecular weight of 443.61 g/mol. Its IUPAC name is 7-(cyclopropylmethoxy)-5-fluoro-2-[2-(1-heptan-4-ylpiperidin-4-yl)ethyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name7-(cyclopropylmethoxy)-5-fluoro-2-[2-(1-heptan-4-ylpiperidin-4-yl)ethyl]-3H-quinazolin-4-one
PubChem CID174314073
Molecular FormulaC26H38FN3O2
Molecular Weight443.61 g/mol
Exact Mass443.29
IUPAC Name7-(cyclopropylmethoxy)-5-fluoro-2-[2-(1-heptan-4-ylpiperidin-4-yl)ethyl]-3H-quinazolin-4-one
SMILESCCCC(CCC)N1CCC(CCc2nc3cc(OCC4CC4)cc(F)c3c(=O)[nH]2)CC1
InChIInChI=1S/C26H38FN3O2/c1-3-5-20(6-4-2)30-13-11-18(12-14-30)9-10-24-28-23-16-21(32-17-19-7-8-19)15-22(27)25(23)26(31)29-24/h15-16,18-20H,3-14,17H2,1-2H3,(H,28,29,31)
InChIKeyOLYJNHZHIBOVJE-UHFFFAOYSA-N
XLogP5.46
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.61
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-(cyclopropylmethoxy)-5-fluoro-2-[2-(1-heptan-4-ylpiperidin-4-yl)ethyl]-3H-quinazolin-4-one?
The IUPAC name of 7-(cyclopropylmethoxy)-5-fluoro-2-[2-(1-heptan-4-ylpiperidin-4-yl)ethyl]-3H-quinazolin-4-one (CID 174314073) is 7-(cyclopropylmethoxy)-5-fluoro-2-[2-(1-heptan-4-ylpiperidin-4-yl)ethyl]-3H-quinazolin-4-one.
What is the SMILES notation for 7-(cyclopropylmethoxy)-5-fluoro-2-[2-(1-heptan-4-ylpiperidin-4-yl)ethyl]-3H-quinazolin-4-one?
The canonical SMILES for 7-(cyclopropylmethoxy)-5-fluoro-2-[2-(1-heptan-4-ylpiperidin-4-yl)ethyl]-3H-quinazolin-4-one is CCCC(CCC)N1CCC(CCc2nc3cc(OCC4CC4)cc(F)c3c(=O)[nH]2)CC1.
What is the InChIKey of 7-(cyclopropylmethoxy)-5-fluoro-2-[2-(1-heptan-4-ylpiperidin-4-yl)ethyl]-3H-quinazolin-4-one?
The InChIKey is OLYJNHZHIBOVJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38FN3O2/c1-3-5-20(6-4-2)30-13-11-18(12-14-30)9-10-24-28-23-16-21(32-17-19-7-8-19)15-22(27)25(23)26(31)29-24/h15-16,18-20H,3-14,17H2,1-2H3,(H,28,29,31).
What are the key properties of 7-(cyclopropylmethoxy)-5-fluoro-2-[2-(1-heptan-4-ylpiperidin-4-yl)ethyl]-3H-quinazolin-4-one?
7-(cyclopropylmethoxy)-5-fluoro-2-[2-(1-heptan-4-ylpiperidin-4-yl)ethyl]-3H-quinazolin-4-one has a molecular weight of 443.61 g/mol, XLogP of 5.46, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(cyclopropylmethoxy)-5-fluoro-2-[2-(1-heptan-4-ylpiperidin-4-yl)ethyl]-3H-quinazolin-4-one is sourced from PubChem (CID 174314073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).